9571500
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17
12
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25
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31
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7
-1
18
11
9
14
1
1
1
5
255
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5.4641
6.3301
7.0916
8.0622
4.9641
5.9641
8.0622
6.1135
8.9282
8.9282
8.0622
7.1962
8.0622
7.1962
9.8222
9.8222
4.5981
7.1962
10.7282
10.7282
6.2826
3.732
4.5981
2.866
5.6135
2.866
3.732
6.0747
2
4.619
6.6592
9.815
9.815
11.2639
11.2639
3.732
5.135
2.3291
3.732
6.6812
5.9458
5.4682
1.69
1.4631
2.31
4.6838
4.0024
4.5542
1.3512
1.8512
-2.6433
2.8512
2.2172
0.4852
-1.1488
-2.8512
0.3512
1.3512
-0.1488
1.3512
1.8512
0.3512
-0.1834
1.8859
0.8512
-1.6488
0.3304
1.372
-1.2421
1.3512
-0.1488
-0.1488
-1.9852
0.8512
-0.6488
-0.2639
-0.6488
-1.8807
0.0412
-0.8034
2.5058
0.0183
1.6841
1.9712
-0.4588
1.1612
-1.2688
-0.135
0.3426
-0.3928
-0.1118
-0.9588
-1.1857
-1.2641
-1.8159
-2.4973
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
8
9
9
10
15
16
17
17
18
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21
22
23
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24
8
18
25
10
15
16
19
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22
23
21
20
25
26
27
26
27
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
823
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B380040000000000000000000000000016000000030608000000000000081D000001E04040000000C0C81DE00328592100002A903A5725672C20040242000289839744CDA0826BA80D5D280358066C01908C9C788C8A08E90000000001000002000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(4E)-4-(3,4-dimethylisoxazol-5-yl)imino-1-oxo-2-naphthyl] 4-methylbenzenesulfonate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-methylbenzenesulfonic acid [(4E)-4-[(3,4-dimethyl-5-isoxazolyl)imino]-1-oxo-2-naphthalenyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(4E)-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1-oxonaphthalen-2-yl] 4-methylbenzenesulfonate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(4E)-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1-oxidanylidene-naphthalen-2-yl] 4-methylbenzenesulfonate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-methylbenzenesulfonic acid [(4E)-4-(3,4-dimethylisoxazol-5-yl)imino-1-keto-2-naphthyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H18N2O5S/c1-13-8-10-16(11-9-13)30(26,27)29-20-12-19(23-22-14(2)15(3)24-28-22)17-6-4-5-7-18(17)21(20)25/h4-12H,1-3H3/b23-19+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PTJQWEXIOZXVGQ-FCDQGJHFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.093643
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H18N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.45372
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=NC3=C(C(=NO3)C)C)C4=CC=CC=C4C2=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)S(=O)(=O)OC2=C/C(=N\C3=C(C(=NO3)C)C)/C4=CC=CC=C4C2=O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
107
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.093643
30
0
0
0
1
1
0
0
1
1